Materials Literature
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We present quantum Monte Carlo calculations for various reaction pathways of H$_2$ with Si(001), using large model clusters of the surface. We obtain reaction energies and energy barriers noticeably higher than those from approximate exchange-correlation functionals. In improvement over previous studies, our adsorptio…
The devil's staircase is a term used to describe surface or an equilibrium phase diagram in which various ordered facets or phases are infinitely closely packed as a function of some model parameter. A classic example is a 1-D Ising model [bak] wherein long-range and short range forces compete, and the periodicity of…
Using temperature-dependent magnetoresistance and magnetization measurements on Fe/Cr multilayers that exhibit pronounced giant magnetoresistance (GMR), we have found evidence for the presence of a glassy antiferromagnetic (GAF) phase. This phase reflects the influence of interlayer exchange coupling (IEC) at low temp…
We present an overview of the differential geometry of curves and surfaces using examples from soft matter as illustrations. The presentation requires a background only in vector calculus and is otherwise self-contained.
We study the fractal and multifractal properties (i.e. the generalized dimensions of the harmonic measure) of a 2-parameter family of growth patterns that result from a growth model that interpolates between Diffusion Limited Aggregation (DLA) and Laplacian Growth Patterns in 2-dimensions. The two parameters are βwhic…
The effect of filling nanotubes with C60, CH4, or Ne on the mechanical properties of the nanotubes is examined. The approach is classical molecular dynamics using the reactive empirical bond order (REBO) and the adaptive intermolecular REBO potentials. The simulations predict that the buckling force of filled nanotube…
We have investigated the effects of rapid thermal annealing under vacuum on the CoFe-doped ZnO [Zn1−x(Co0.5Fe0.5)xO] films grown by reactive magnetron co-sputtering. At least up to x=0.15, the films have the single phase of the same wurtzite structure as pure ZnO. Ferromagnetism was observed for the CoFe-doped ZnO fil…
Power ultrasound has been used for many years in two specific industrial areas: cleaning and plastic welding. Over the last ten years an increasing interest has been shown in its potential for use over a much wider range of chemistry and processing which has been grouped together under the general title of sonochemist…
We present a theory of the anomalous Hall effect in ferromagnetic (III, Mn)V semiconductors. Our theory relates the anomalous Hall conductance of a homogeneous ferromagnet to the Berry phase acquired by a quasiparticle wave function upon traversing closed paths on the spin-split Fermi surface. The quantitative agreeme…
The theory of specular X-ray reflectivity from a rough interface based upon the reflection function method (RFM) is proposed. The RFM transforms the second order differential equation for the wave amplitude into the non-linear first order differential equation of Riccati type for the reflection function. This equation…
An optically pure ( S,S )-1,5-di(1-naphthyl)-1,5-diphenyl-1,5-divinyl-3-methyltrisiloxane (>99% ee) was synthesized by the condensation of ( S )-lithium (1-naphthyl)phenylvinylsilanolate (>99% ee) with methyldichlorosilane. Hydrosilylation polymerization reactions with various feed ratios of ( S,S )-1,5-di(1-naphthyl)…
We have used embedded clusters to model the abstraction of oxygen from N 2 O over the (001) terraces of BaO. At low coverage, we find a very low barrier (16 kcal/mol) in strong contradiction with experiment (33 kcal/mol). Regeneration of the surface through surface diffusion of oxygen and recombination is excluded by…
The dinuclear (Fe(II), Gd(III)) complexes studied in this report derive from hexadentate Schiff base ligands abbreviated H(2)L(i)() (i = 1, 2, 3). H(2)L(1) = N,N'-bis(3-methoxysalicylidene)-1,3-diamino-2,2'-dimethyl-propane, H(2)L(2) = N,N'-bis(3-methoxysalicylidene)-1,2-diamino-2-methylpropane, and H(2)L(3) = N,N'-bi…
A new triphenylamine-containing diamine monomer, 4,4‘-diamino-3‘ ‘,4‘ ‘-dimethyltriphenylamine (DADT), was successfully synthesized by the cesium fluoride-mediated condensation of 3,4-dimethylaniline with 4-fluoronitrobenzene, followed by reduction. The monomer was reacted with various aromatic dicarboxylic acids and…
The interplay between the resonant Raman and the Auger-like regime across the Cu $2\stackrel{\ensuremath{\rightarrow}}{p}3d$ absorption threshold was investigated. The resonant photoemission experiment performed on ${\mathrm{CuGeO}}_{3}$ unambiguously shows that a fraction of primary electrons is contributing to the i…
A new method for evaluation of bremsstrahlung spectra from transmission measurements has been developed. In this method some very well known facts relating to thick target bremsstrahlung spectra are a priori included in the calculation procedure. Some characteristics of the method are preliminarily illustrated on a 6…
Low weight in combination with high strength and good corrosion resistance make titanium alloys excellent candidates for aerospace applications. Their application under conditions where hydrogen is present, e.g., as a fuel component, is limited though, due to their susceptibility to hydrogen embrittlement. In order to…
Spacecraft flying in low Earth orbit (LEO) are exposed to a harsh environment which includes frequent bombardment by fast atomic oxygen (AO) and ultraviolet (UV) radiation. As a result, many spacecraft surface materials are severely eroded. In the case of fluoropolymers, a controversy exists whether AO or UV or AO/UV…
A novel water-soluble peptide-shelled dendrimer containing a poly(L-glutamic acid) segment grafted on the third-generation poly(amido amine) dendrimer was successfully synthesized, and its secondary structural properties and interaction with alpha-amino acids (Trp, Phe, and Tyr) were revealed by spectroscopic measurem…
Progress reports are a new type of article in Advanced Materials, dealing with the hottest current topics, and providing readers with a critically selected overview of important progress in these fields. It is not intended that the articles be comprehensive, but rather insightful, selective, critical, opinionated, and…